REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1re3_1_A DATA FIRST_RESID 131 DATA SEQUENCE QHIQLLQKNV RAQLVDMKRL EVDIDIKIRS CRGSCSRALA REVDLKDYED DATA SEQUENCE QQKQLEQVIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 131 Q HA 0.000 nan 4.340 nan 0.000 0.214 131 Q C 0.000 176.063 176.000 0.105 0.000 1.003 131 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 131 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 132 H N 1.386 120.457 119.070 0.001 0.000 2.529 132 H HA 0.448 5.004 4.556 -0.000 0.000 0.277 132 H C 1.441 176.770 175.328 0.002 0.000 1.004 132 H CA 0.698 56.747 56.048 0.001 0.000 1.167 132 H CB 0.573 30.336 29.762 0.001 0.000 1.445 132 H HN 0.414 nan 8.280 nan 0.000 0.554 133 I N -2.388 118.239 120.570 0.095 0.000 4.442 133 I HA 0.065 4.235 4.170 -0.000 0.000 0.331 133 I C 1.621 177.755 176.117 0.028 0.000 1.364 133 I CA -0.242 61.076 61.300 0.031 0.000 1.207 133 I CB 0.364 38.377 38.000 0.021 0.000 1.298 133 I HN 0.094 nan 8.210 nan 0.000 0.463 134 Q N 0.859 120.684 119.800 0.042 0.000 2.163 134 Q HA -0.001 4.338 4.340 -0.000 0.000 0.198 134 Q C 1.813 177.829 176.000 0.027 0.000 0.954 134 Q CA 0.863 56.684 55.803 0.030 0.000 0.851 134 Q CB 0.098 28.854 28.738 0.031 0.000 0.928 134 Q HN 0.499 nan 8.270 nan 0.000 0.459 135 L N 0.573 121.817 121.223 0.036 0.000 2.470 135 L HA 0.108 4.448 4.340 -0.000 0.000 0.219 135 L C 2.028 178.909 176.870 0.018 0.000 1.071 135 L CA 0.451 55.309 54.840 0.029 0.000 0.850 135 L CB -0.341 41.743 42.059 0.041 0.000 1.040 135 L HN 0.379 nan 8.230 nan 0.000 0.475 136 L N 0.925 122.155 121.223 0.011 0.000 2.131 136 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 136 L C 2.334 179.195 176.870 -0.014 0.000 1.092 136 L CA 2.074 56.902 54.840 -0.020 0.000 0.759 136 L CB -0.560 41.461 42.059 -0.063 0.000 0.903 136 L HN 0.584 nan 8.230 nan 0.000 0.435 137 Q N -0.804 118.994 119.800 -0.004 0.000 2.269 137 Q HA -0.202 4.138 4.340 -0.000 0.000 0.201 137 Q C 2.039 178.041 176.000 0.004 0.000 0.946 137 Q CA 0.901 56.703 55.803 -0.001 0.000 0.877 137 Q CB -0.409 28.330 28.738 0.002 0.000 0.963 137 Q HN 0.378 nan 8.270 nan 0.000 0.472 138 K N 0.549 120.953 120.400 0.007 0.000 2.280 138 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 138 K C 1.242 177.847 176.600 0.008 0.000 1.047 138 K CA 1.196 57.488 56.287 0.009 0.000 0.942 138 K CB 0.146 32.652 32.500 0.011 0.000 0.739 138 K HN 0.295 nan 8.250 nan 0.000 0.457 139 N N 0.424 119.127 118.700 0.005 0.000 2.220 139 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 139 N C 1.935 177.449 175.510 0.007 0.000 1.023 139 N CA 1.518 54.571 53.050 0.005 0.000 0.856 139 N CB -0.265 38.222 38.487 -0.000 0.000 0.997 139 N HN 0.155 nan 8.380 nan 0.000 0.429 140 V N 1.021 120.937 119.914 0.004 0.000 2.568 140 V HA -0.171 3.949 4.120 -0.000 0.000 0.253 140 V C 2.479 178.583 176.094 0.017 0.000 1.072 140 V CA 1.678 63.983 62.300 0.008 0.000 1.084 140 V CB -0.800 31.023 31.823 0.001 0.000 0.676 140 V HN 0.210 nan 8.190 nan 0.000 0.469 141 R N 1.546 122.055 120.500 0.015 0.000 2.073 141 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 141 R C 2.247 178.561 176.300 0.023 0.000 1.134 141 R CA 1.991 58.103 56.100 0.019 0.000 0.952 141 R CB -0.755 29.554 30.300 0.014 0.000 0.850 141 R HN 0.515 nan 8.270 nan 0.000 0.433 142 A N 0.558 123.388 122.820 0.018 0.000 1.929 142 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 142 A C 2.083 179.680 177.584 0.022 0.000 1.176 142 A CA 1.281 53.328 52.037 0.016 0.000 0.628 142 A CB -0.482 18.525 19.000 0.011 0.000 0.816 142 A HN 0.592 nan 8.150 nan 0.000 0.444 143 Q N -0.636 119.180 119.800 0.026 0.000 2.369 143 Q HA 0.030 4.370 4.340 -0.000 0.000 0.206 143 Q C 1.700 177.738 176.000 0.063 0.000 0.963 143 Q CA 0.587 56.411 55.803 0.035 0.000 0.894 143 Q CB -0.151 28.604 28.738 0.029 0.000 0.965 143 Q HN 0.708 nan 8.270 nan 0.000 0.475 144 L N -0.936 120.330 121.223 0.072 0.000 2.131 144 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 144 L C 2.128 179.059 176.870 0.102 0.000 1.087 144 L CA 0.383 55.301 54.840 0.130 0.000 0.767 144 L CB -0.065 42.062 42.059 0.115 0.000 0.917 144 L HN 0.114 nan 8.230 nan 0.000 0.441 145 V N -0.547 119.394 119.914 0.044 0.000 2.358 145 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 145 V C 2.070 178.151 176.094 -0.023 0.000 1.047 145 V CA 1.732 64.033 62.300 0.003 0.000 1.035 145 V CB -0.455 31.370 31.823 0.002 0.000 0.658 145 V HN 0.441 nan 8.190 nan 0.000 0.452 146 D N -0.313 120.085 120.400 -0.002 0.000 2.097 146 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 146 D C 2.238 178.523 176.300 -0.024 0.000 0.989 146 D CA 1.310 55.304 54.000 -0.010 0.000 0.827 146 D CB -0.032 40.771 40.800 0.006 0.000 0.966 146 D HN 0.249 nan 8.370 nan 0.000 0.456 147 M N 0.784 120.392 119.600 0.012 0.000 2.117 147 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 147 M C 2.118 178.289 176.300 -0.214 0.000 1.065 147 M CA 1.078 56.394 55.300 0.027 0.000 1.114 147 M CB -0.833 31.922 32.600 0.259 0.000 1.361 147 M HN -0.062 nan 8.290 nan 0.000 0.408 148 K N 0.029 120.211 120.400 -0.363 0.000 2.032 148 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 148 K C 2.139 178.545 176.600 -0.323 0.000 1.048 148 K CA 1.422 57.340 56.287 -0.617 0.000 0.927 148 K CB 0.079 32.348 32.500 -0.385 0.000 0.712 148 K HN 0.230 nan 8.250 nan 0.000 0.441 149 R N 0.112 120.506 120.500 -0.177 0.000 2.075 149 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 149 R C 2.334 178.578 176.300 -0.093 0.000 1.126 149 R CA 1.067 57.101 56.100 -0.111 0.000 0.963 149 R CB -0.345 29.914 30.300 -0.068 0.000 0.858 149 R HN 0.153 nan 8.270 nan 0.000 0.435 150 L N 1.432 122.606 121.223 -0.082 0.000 2.046 150 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 150 L C 2.110 178.947 176.870 -0.056 0.000 1.077 150 L CA 1.871 56.681 54.840 -0.050 0.000 0.747 150 L CB -0.483 41.562 42.059 -0.023 0.000 0.896 150 L HN 0.049 nan 8.230 nan 0.000 0.432 151 E N -0.967 119.175 120.200 -0.096 0.000 2.058 151 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 151 E C 2.092 178.649 176.600 -0.073 0.000 0.997 151 E CA 1.838 58.190 56.400 -0.080 0.000 0.801 151 E CB -0.284 29.314 29.700 -0.169 0.000 0.746 151 E HN 0.332 nan 8.360 nan 0.000 0.450 152 V N 0.655 120.507 119.914 -0.103 0.000 2.379 152 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 152 V C 2.017 178.083 176.094 -0.046 0.000 1.044 152 V CA 2.065 64.321 62.300 -0.072 0.000 1.036 152 V CB -0.598 31.175 31.823 -0.084 0.000 0.664 152 V HN 0.360 nan 8.190 nan 0.000 0.453 153 D N 0.018 120.390 120.400 -0.046 0.000 2.117 153 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 153 D C 1.944 178.231 176.300 -0.021 0.000 0.987 153 D CA 1.440 55.421 54.000 -0.031 0.000 0.829 153 D CB -0.131 40.651 40.800 -0.029 0.000 0.961 153 D HN 0.436 nan 8.370 nan 0.000 0.460 154 I N -0.084 120.474 120.570 -0.020 0.000 2.439 154 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 154 I C 1.820 177.932 176.117 -0.009 0.000 1.139 154 I CA 0.880 62.174 61.300 -0.011 0.000 1.438 154 I CB -0.183 37.814 38.000 -0.005 0.000 1.085 154 I HN 0.030 nan 8.210 nan 0.000 0.427 155 D N 1.339 121.732 120.400 -0.012 0.000 2.144 155 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 155 D C 2.129 178.424 176.300 -0.009 0.000 0.984 155 D CA 1.342 55.337 54.000 -0.009 0.000 0.834 155 D CB 0.055 40.848 40.800 -0.012 0.000 0.955 155 D HN 0.282 nan 8.370 nan 0.000 0.465 156 I N 0.040 120.602 120.570 -0.012 0.000 2.286 156 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 156 I C 2.270 178.383 176.117 -0.008 0.000 1.104 156 I CA 0.667 61.961 61.300 -0.011 0.000 1.397 156 I CB -0.122 37.870 38.000 -0.014 0.000 1.072 156 I HN -0.061 nan 8.210 nan 0.000 0.417 157 K N 0.930 121.325 120.400 -0.008 0.000 2.057 157 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 157 K C 2.042 178.639 176.600 -0.004 0.000 1.049 157 K CA 1.454 57.737 56.287 -0.006 0.000 0.931 157 K CB -0.450 32.046 32.500 -0.006 0.000 0.714 157 K HN 0.365 nan 8.250 nan 0.000 0.440 158 I N 0.611 121.179 120.570 -0.003 0.000 2.252 158 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 158 I C 2.788 178.904 176.117 -0.001 0.000 1.102 158 I CA 0.944 62.244 61.300 -0.001 0.000 1.385 158 I CB -0.211 37.789 38.000 0.001 0.000 1.064 158 I HN 0.167 nan 8.210 nan 0.000 0.414 159 R N 1.127 121.626 120.500 -0.002 0.000 2.096 159 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 159 R C 2.330 178.628 176.300 -0.002 0.000 1.127 159 R CA 1.822 57.921 56.100 -0.002 0.000 0.968 159 R CB -0.143 30.156 30.300 -0.003 0.000 0.861 159 R HN 0.416 nan 8.270 nan 0.000 0.440 160 S N -1.279 114.419 115.700 -0.003 0.000 2.603 160 S HA -0.069 4.401 4.470 -0.000 0.000 0.229 160 S C 1.666 176.265 174.600 -0.002 0.000 0.972 160 S CA 0.606 58.804 58.200 -0.003 0.000 0.935 160 S CB -0.329 62.869 63.200 -0.004 0.000 0.769 160 S HN 0.416 nan 8.310 nan 0.000 0.536 161 C N 0.912 120.211 119.300 -0.001 0.000 2.634 161 C HA 0.343 4.803 4.460 -0.000 0.000 0.268 161 C C 2.647 177.636 174.990 -0.001 0.000 1.322 161 C CA -0.283 58.734 59.018 -0.001 0.000 1.737 161 C CB -1.255 26.485 27.740 -0.000 0.000 1.976 161 C HN 0.672 nan 8.230 nan 0.000 0.547 162 R N 1.160 121.660 120.500 -0.001 0.000 2.127 162 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 162 R C 1.875 178.174 176.300 -0.000 0.000 1.134 162 R CA 1.688 57.788 56.100 -0.000 0.000 0.975 162 R CB -0.346 29.954 30.300 -0.000 0.000 0.865 162 R HN 0.575 nan 8.270 nan 0.000 0.447 163 G N -2.026 106.774 108.800 -0.001 0.000 3.189 163 G HA2 0.039 3.999 3.960 -0.000 0.000 0.225 163 G HA3 0.039 3.999 3.960 -0.000 0.000 0.225 163 G C 0.609 175.508 174.900 -0.001 0.000 1.159 163 G CA -0.149 44.950 45.100 -0.001 0.000 0.763 163 G HN 0.208 nan 8.290 nan 0.000 0.549 164 S N -1.036 114.664 115.700 -0.001 0.000 2.830 164 S HA 0.141 4.611 4.470 -0.000 0.000 0.249 164 S C 0.885 175.485 174.600 -0.000 0.000 1.084 164 S CA -0.012 58.188 58.200 -0.001 0.000 0.852 164 S CB 0.373 63.573 63.200 -0.001 0.000 0.802 164 S HN 0.376 nan 8.310 nan 0.000 0.481 165 C N 2.305 121.605 119.300 -0.000 0.000 2.325 165 C HA 0.570 5.030 4.460 -0.000 0.000 0.370 165 C C 2.386 177.376 174.990 0.000 0.000 1.217 165 C CA -0.396 58.622 59.018 0.000 0.000 2.254 165 C CB 1.079 28.819 27.740 0.000 0.000 2.282 165 C HN 0.632 nan 8.230 nan 0.000 0.564 166 S N 1.445 117.145 115.700 0.000 0.000 2.365 166 S HA -0.177 4.293 4.470 -0.000 0.000 0.221 166 S C 0.640 175.241 174.600 0.001 0.000 1.037 166 S CA 1.144 59.344 58.200 0.000 0.000 1.060 166 S CB -0.358 62.842 63.200 0.001 0.000 0.974 166 S HN 0.904 nan 8.310 nan 0.000 0.427 167 R N 0.806 121.307 120.500 0.001 0.000 2.892 167 R HA 0.823 5.163 4.340 -0.000 0.000 0.265 167 R C -1.216 175.084 176.300 0.001 0.000 1.025 167 R CA -0.754 55.346 56.100 0.001 0.000 0.982 167 R CB 1.679 31.979 30.300 0.001 0.000 1.185 167 R HN 0.301 nan 8.270 nan 0.000 0.484 168 A N 1.697 124.517 122.820 0.001 0.000 2.350 168 A HA 0.467 4.787 4.320 -0.000 0.000 0.324 168 A C -1.101 176.484 177.584 0.002 0.000 1.118 168 A CA -0.887 51.151 52.037 0.001 0.000 0.783 168 A CB 1.456 20.456 19.000 0.001 0.000 1.236 168 A HN 0.618 nan 8.150 nan 0.000 0.457 169 L N 2.783 124.008 121.223 0.002 0.000 2.342 169 L HA 0.545 4.884 4.340 -0.000 0.000 0.285 169 L C 0.598 177.470 176.870 0.004 0.000 1.095 169 L CA -0.044 54.798 54.840 0.003 0.000 0.843 169 L CB 0.167 42.229 42.059 0.004 0.000 1.201 169 L HN 0.740 nan 8.230 nan 0.000 0.445 170 A N 7.414 130.237 122.820 0.004 0.000 2.395 170 A HA 0.564 4.884 4.320 -0.000 0.000 0.286 170 A C 0.379 177.966 177.584 0.006 0.000 1.193 170 A CA -0.406 51.633 52.037 0.004 0.000 0.852 170 A CB -0.221 18.782 19.000 0.004 0.000 1.118 170 A HN 0.881 nan 8.150 nan 0.000 0.524 171 R N 1.074 121.578 120.500 0.007 0.000 3.150 171 R HA 0.919 5.259 4.340 -0.000 0.000 0.236 171 R C -1.179 175.128 176.300 0.012 0.000 1.469 171 R CA -0.850 55.256 56.100 0.010 0.000 1.045 171 R CB 0.982 31.289 30.300 0.012 0.000 1.481 171 R HN 0.360 nan 8.270 nan 0.000 0.506 172 E N 0.153 120.363 120.200 0.016 0.000 2.415 172 E HA 0.214 4.564 4.350 -0.000 0.000 0.302 172 E C -1.935 174.683 176.600 0.029 0.000 0.907 172 E CA -0.494 55.917 56.400 0.019 0.000 0.798 172 E CB 2.240 31.950 29.700 0.017 0.000 1.315 172 E HN 0.452 nan 8.360 nan 0.000 0.396 173 V N 4.254 124.186 119.914 0.029 0.000 2.389 173 V HA 0.178 4.298 4.120 -0.000 0.000 0.264 173 V C 0.000 176.131 176.094 0.062 0.000 1.049 173 V CA -0.279 62.048 62.300 0.045 0.000 0.932 173 V CB 1.043 32.878 31.823 0.021 0.000 1.011 173 V HN 0.678 nan 8.190 nan 0.000 0.475 174 D N 4.788 125.244 120.400 0.094 0.000 2.558 174 D HA 0.167 4.807 4.640 -0.000 0.000 0.221 174 D C 1.268 177.676 176.300 0.180 0.000 1.143 174 D CA -0.294 53.765 54.000 0.098 0.000 1.010 174 D CB 0.343 41.183 40.800 0.066 0.000 1.068 174 D HN 0.571 nan 8.370 nan 0.000 0.511 175 L N 0.425 121.739 121.223 0.151 0.000 2.610 175 L HA 0.146 4.486 4.340 -0.000 0.000 0.232 175 L C 1.979 178.953 176.870 0.174 0.000 1.149 175 L CA 0.227 55.183 54.840 0.194 0.000 0.872 175 L CB -0.265 41.822 42.059 0.046 0.000 0.992 175 L HN 0.135 nan 8.230 nan 0.000 0.447 176 K N 1.344 121.811 120.400 0.112 0.000 2.062 176 K HA -0.247 4.073 4.320 -0.000 0.000 0.205 176 K C 1.617 178.257 176.600 0.066 0.000 1.051 176 K CA 1.983 58.313 56.287 0.071 0.000 0.941 176 K CB -0.086 32.439 32.500 0.042 0.000 0.719 176 K HN 0.435 nan 8.250 nan 0.000 0.440 177 D N -0.260 120.171 120.400 0.051 0.000 2.116 177 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 177 D C 1.724 177.990 176.300 -0.057 0.000 0.998 177 D CA 1.555 55.533 54.000 -0.035 0.000 0.836 177 D CB -0.159 40.574 40.800 -0.111 0.000 0.951 177 D HN 0.279 nan 8.370 nan 0.000 0.449 178 Y N 0.964 121.263 120.300 -0.002 0.000 2.165 178 Y HA -0.131 4.419 4.550 0.000 0.000 0.286 178 Y C 2.476 178.375 175.900 -0.002 0.000 1.155 178 Y CA 1.586 59.685 58.100 -0.002 0.000 1.164 178 Y CB -0.309 38.150 38.460 -0.002 0.000 0.978 178 Y HN 0.107 nan 8.280 nan 0.000 0.513 179 E N 0.065 120.355 120.200 0.150 0.000 2.033 179 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 179 E C 1.812 178.440 176.600 0.047 0.000 1.011 179 E CA 1.525 57.974 56.400 0.082 0.000 0.815 179 E CB -0.239 29.496 29.700 0.059 0.000 0.755 179 E HN 0.488 nan 8.360 nan 0.000 0.451 180 D N 0.550 120.966 120.400 0.027 0.000 2.116 180 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 180 D C 2.073 178.374 176.300 0.001 0.000 0.998 180 D CA 1.033 55.037 54.000 0.007 0.000 0.836 180 D CB -0.310 40.486 40.800 -0.008 0.000 0.951 180 D HN 0.153 nan 8.370 nan 0.000 0.449 181 Q N 0.763 120.557 119.800 -0.010 0.000 1.956 181 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 181 Q C 2.380 178.386 176.000 0.011 0.000 0.998 181 Q CA 1.643 57.436 55.803 -0.016 0.000 0.855 181 Q CB -0.737 27.972 28.738 -0.048 0.000 0.928 181 Q HN 0.633 nan 8.270 nan 0.000 0.418 182 Q N 0.507 120.331 119.800 0.039 0.000 2.096 182 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 182 Q C 1.868 177.883 176.000 0.025 0.000 0.982 182 Q CA 1.374 57.200 55.803 0.040 0.000 0.850 182 Q CB -0.358 28.416 28.738 0.059 0.000 0.901 182 Q HN 0.262 nan 8.270 nan 0.000 0.422 183 K N 0.794 121.208 120.400 0.024 0.000 2.097 183 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 183 K C 2.187 178.793 176.600 0.010 0.000 1.050 183 K CA 1.399 57.696 56.287 0.016 0.000 0.938 183 K CB -0.081 32.429 32.500 0.016 0.000 0.718 183 K HN 0.317 nan 8.250 nan 0.000 0.442 184 Q N 0.939 120.744 119.800 0.007 0.000 2.230 184 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 184 Q C 2.000 178.001 176.000 0.002 0.000 0.963 184 Q CA 0.649 56.453 55.803 0.002 0.000 0.866 184 Q CB 0.110 28.845 28.738 -0.004 0.000 0.931 184 Q HN 0.177 nan 8.270 nan 0.000 0.452 185 L N 0.935 122.161 121.223 0.004 0.000 2.217 185 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 185 L C 1.668 178.541 176.870 0.005 0.000 1.107 185 L CA 1.559 56.402 54.840 0.004 0.000 0.783 185 L CB -0.100 41.964 42.059 0.008 0.000 0.919 185 L HN 0.130 nan 8.230 nan 0.000 0.442 186 E N -0.323 119.881 120.200 0.007 0.000 2.274 186 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 186 E C 1.591 178.194 176.600 0.005 0.000 0.996 186 E CA 0.613 57.017 56.400 0.007 0.000 0.840 186 E CB -0.256 29.449 29.700 0.008 0.000 0.772 186 E HN 0.671 nan 8.360 nan 0.000 0.491 187 Q N 0.551 120.353 119.800 0.004 0.000 2.344 187 Q HA 0.062 4.402 4.340 -0.000 0.000 0.212 187 Q C 0.514 176.515 176.000 0.002 0.000 0.943 187 Q CA 0.090 55.894 55.803 0.003 0.000 0.955 187 Q CB 0.422 29.160 28.738 0.002 0.000 1.000 187 Q HN 0.026 nan 8.270 nan 0.000 0.488 188 V N -1.348 118.568 119.914 0.003 0.000 3.509 188 V HA 0.065 4.185 4.120 -0.000 0.000 0.286 188 V C 0.989 177.086 176.094 0.004 0.000 1.618 188 V CA 0.055 62.357 62.300 0.002 0.000 1.088 188 V CB 0.413 32.236 31.823 0.001 0.000 0.909 188 V HN 0.293 nan 8.190 nan 0.000 0.429 189 I N 0.353 120.926 120.570 0.005 0.000 3.708 189 I HA 0.447 4.617 4.170 -0.000 0.000 0.302 189 I C 1.226 177.347 176.117 0.006 0.000 1.255 189 I CA 0.869 62.172 61.300 0.006 0.000 1.362 189 I CB 0.489 38.493 38.000 0.006 0.000 1.100 189 I HN 0.331 nan 8.210 nan 0.000 0.434 190 A N 0.000 122.823 122.820 0.005 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 52.040 52.037 0.005 0.000 0.836 190 A CB 0.000 19.003 19.000 0.004 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486